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Sonidegib metabolite M25

CAT: 0013-GTR19209812-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209812-01Size:25 mg
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Description
Sonidegib metabolite M25 is a smoothened (SMO) receptor antagonist. It is a key analytical reference standard used in pharmacological and metabolic studies, both in vitro and in vivo, for research into Hedgehog pathway-driven cancers.
CAS Number
1799493-22-3
Field of Research
Pharmacology & Drug Discovery
Smiles
CC1=C (C=CC=C1C (NC=2C=CC (N (CC (C) O) CC (C) =O) =NC2) =O) C3=CC=C (OC (F) (F) F) C=C3
Molecular Formula
C26H26F3N3O4
Molecular Weight
501.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(1,1'-Biphenyl)-3-carboxamide, N-(6-((2-hydroxypropyl)(2-oxopropyl)amino)-3-pyridinyl)-2-methyl-4'-(trifluoromethoxy)-
CAS Number1799493-22-3
PubChem CID92135717
IUPAC NameN-[6-[[(2S)-2-hydroxypropyl]-(2-oxopropyl)amino]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
Molecular FormulaC26H26F3N3O4
Molecular Weight501.5
XLogP4.8
Topological Polar Surface Area91.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity730
SMILES
CC1=C(C=CC=C1C(=O)NC2=CN=C(C=C2)N(C[C@H](C)O)CC(=O)C)C3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C26H26F3N3O4/c1-16(33)14-32(15-17(2)34)24-12-9-20(13-30-24)31-25(35)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)36-26(27,28)29/h4-13,16,33H,14-15H2,1-3H3,(H,31,35)/t16-/m0/s1
InChIKey
QHIWFHBYRVQUBV-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of (1,1'-Biphenyl)-3-carboxamide, N-(6-((2-hydroxypropyl)(2-oxopropyl)amino)-3-pyridinyl)-2-methyl-4'-(trifluoromethoxy)-
CAS: 1799493-22-3
CID: 92135717
Formula: C26H26F3N3O4
MW: 501.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.5
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass501.18754081
Monoisotopic Mass501.18754081
Topological Polar Surface Area91.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity730
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-117229-01Sonidegib metabolite M48
T70178-01Sonidegib metabolite M25
HY-16582A-01Sonidegib
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